N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine

C12H15BrN2O3 — CID 43223136

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h2,4-5,8,14H,1,3,6-7,9H2
InChIKeyLNJJCYVQUHWXLF-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.00
Rot. Bonds8

About N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine

N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 43223136) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
PubChem CID43223136
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15BrN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h2,4-5,8,14H,1,3,6-7,9H2
InChIKeyLNJJCYVQUHWXLF-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699272
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine (CID 43223136) is N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is LNJJCYVQUHWXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h2,4-5,8,14H,1,3,6-7,9H2.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine?
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 315.17 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 43223136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).